ethyl 1-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate

C25H23FN2O3S — CID 46101623

IUPACethyl 1-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1cccc(OC)c1)n2Cc1cccc(F)c1
InChIInChI=1S/C25H23FN2O3S/c1-3-31-24(29)19-10-11-23-22(14-19)27-25(28(23)15-17-6-4-8-20(26)12-17)32-16-18-7-5-9-21(13-18)30-2/h4-14H,3,15-16H2,1-2H3
InChIKeyOYORLOLUWBKWPR-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.70
Rot. Bonds8

About ethyl 1-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate

ethyl 1-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate (PubChem CID 46101623) has the molecular formula C25H23FN2O3S and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl 1-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate
PubChem CID46101623
Molecular FormulaC25H23FN2O3S
Molecular Weight450.54 g/mol
Exact Mass450.14
IUPAC Nameethyl 1-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1cccc(OC)c1)n2Cc1cccc(F)c1
InChIInChI=1S/C25H23FN2O3S/c1-3-31-24(29)19-10-11-23-22(14-19)27-25(28(23)15-17-6-4-8-20(26)12-17)32-16-18-7-5-9-21(13-18)30-2/h4-14H,3,15-16H2,1-2H3
InChIKeyOYORLOLUWBKWPR-UHFFFAOYSA-N
XLogP5.70
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1h-benzimidazole-5-carboxylic acid
CID 491098
2-[4-[Bis(4-fluorophenyl)methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10120254
1-Cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10140778
2-[4-[Bis(4-fluorophenyl)methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10209030
2-[4-[Bis(3-fluorophenyl)methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10230544
1-Cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10275979
1-Cyclohexyl-2-[2-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 11845266
2-(4-Benzhydryloxy-2-fluoro-phenyl)-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 15956783
(2e)-2-(3-Fluoranyl-4-Methoxy-Phenyl)imino-1-[[2-(Trifluoromethyl)phenyl]methyl]-3h-Benzimidazole-5-Carboxylic Acid
CID 25165666
2-(4-methoxyphenylamino)-1-(2-(trifluoromethyl)benzyl)-1H-benzo[d]imidazole-5-carboxylic acid
CID 25164463
KSP Inhibitor, 4g
CID 25164869
1-Cyclohexyl-2-[3-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 11845435

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate (CID 46101623) is ethyl 1-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCc1cccc(OC)c1)n2Cc1cccc(F)c1.
What is the InChIKey of ethyl 1-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate?
The InChIKey is OYORLOLUWBKWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3S/c1-3-31-24(29)19-10-11-23-22(14-19)27-25(28(23)15-17-6-4-8-20(26)12-17)32-16-18-7-5-9-21(13-18)30-2/h4-14H,3,15-16H2,1-2H3.
What are the key properties of ethyl 1-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate?
ethyl 1-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 46101623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).